5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide

C21H23FN4O2 — CID 23449418

IUPAC5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide
SMILESCN(C)CCCCC(=O)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C21H23FN4O2/c1-26(2)12-6-5-9-19(27)23-18-13-14(10-11-17(18)22)20-15-7-3-4-8-16(15)21(28)25-24-20/h3-4,7-8,10-11,13H,5-6,9,12H2,1-2H3,(H,23,27)(H,25,28)
InChIKeyFXQDTDWYZHEYHP-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.40
Rot. Bonds7

About 5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide

5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide (PubChem CID 23449418) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide.

Molecular Properties

Compound Name5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide
PubChem CID23449418
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide
SMILESCN(C)CCCCC(=O)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C21H23FN4O2/c1-26(2)12-6-5-9-19(27)23-18-13-14(10-11-17(18)22)20-15-7-3-4-8-16(15)21(28)25-24-20/h3-4,7-8,10-11,13H,5-6,9,12H2,1-2H3,(H,23,27)(H,25,28)
InChIKeyFXQDTDWYZHEYHP-UHFFFAOYSA-N
XLogP3.40
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide?
The IUPAC name of 5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide (CID 23449418) is 5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide.
What is the SMILES notation for 5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide?
The canonical SMILES for 5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide is CN(C)CCCCC(=O)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1F.
What is the InChIKey of 5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide?
The InChIKey is FXQDTDWYZHEYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-26(2)12-6-5-9-19(27)23-18-13-14(10-11-17(18)22)20-15-7-3-4-8-16(15)21(28)25-24-20/h3-4,7-8,10-11,13H,5-6,9,12H2,1-2H3,(H,23,27)(H,25,28).
What are the key properties of 5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide?
5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide has a molecular weight of 382.44 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide is sourced from PubChem (CID 23449418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).